REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2gem_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILAIDTAT EAcSVALWNN GTINAHFELc XXEHTQRILP MVQEILAASG DATA SEQUENCE ASLNEIDALA FGRGPGSFTG VRIGIGIAQG LALGANLPMI GVSTLATMAQ DATA SEQUENCE GAWRKTGATR VLAAIDARMG EVYWAEYQRD AQGVWQGEET EAVLKPERVG DATA SEQUENCE ERLKQLSGEW ATVGTGWSAW PDLAKECGLT LHDGEVSLPA AEDMLPIASQ DATA SEQUENCE KLAAGETVAV EHAEPVYL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.420 176.300 0.201 0.000 1.140 1 M CA 0.000 55.379 55.300 0.132 0.000 0.988 1 M CB 0.000 32.675 32.600 0.124 0.000 1.302 2 R N 2.252 122.848 120.500 0.160 0.000 2.711 2 R HA 0.926 5.266 4.340 0.000 0.000 0.284 2 R C -1.207 175.193 176.300 0.166 0.000 0.968 2 R CA -0.880 55.336 56.100 0.193 0.000 0.924 2 R CB 2.181 32.553 30.300 0.120 0.000 1.162 2 R HN 0.850 nan 8.270 nan 0.000 0.465 3 I N 2.959 123.653 120.570 0.208 0.000 2.534 3 I HA 0.218 4.388 4.170 0.000 0.000 0.288 3 I C -1.225 174.971 176.117 0.131 0.000 1.077 3 I CA -1.007 60.363 61.300 0.118 0.000 1.051 3 I CB 2.225 40.236 38.000 0.018 0.000 1.234 3 I HN 0.276 nan 8.210 nan 0.000 0.425 4 L N 7.021 128.298 121.223 0.090 0.000 2.295 4 L HA 0.845 5.185 4.340 0.000 0.000 0.285 4 L C -0.340 176.576 176.870 0.076 0.000 1.035 4 L CA 0.032 54.925 54.840 0.089 0.000 0.806 4 L CB 1.335 43.439 42.059 0.074 0.000 1.214 4 L HN 0.664 nan 8.230 nan 0.000 0.426 5 A N 6.489 129.358 122.820 0.081 0.000 2.342 5 A HA 0.869 5.189 4.320 0.000 0.000 0.323 5 A C -0.939 176.687 177.584 0.070 0.000 1.125 5 A CA -0.508 51.569 52.037 0.066 0.000 0.785 5 A CB 0.801 19.835 19.000 0.057 0.000 1.221 5 A HN 0.692 nan 8.150 nan 0.000 0.463 6 I N 1.081 121.692 120.570 0.069 0.000 2.686 6 I HA 0.460 4.630 4.170 0.000 0.000 0.295 6 I C -1.374 174.778 176.117 0.058 0.000 1.114 6 I CA -0.477 60.858 61.300 0.058 0.000 1.038 6 I CB 2.698 40.732 38.000 0.057 0.000 1.238 6 I HN 0.809 nan 8.210 nan 0.000 0.420 7 D N 2.242 122.663 120.400 0.034 0.000 2.947 7 D HA 0.507 5.147 4.640 0.000 0.000 0.224 7 D C -0.326 175.986 176.300 0.020 0.000 1.230 7 D CA -0.284 53.737 54.000 0.035 0.000 0.871 7 D CB 1.965 42.784 40.800 0.032 0.000 1.671 7 D HN 0.624 nan 8.370 nan 0.000 0.507 8 T N 0.295 114.887 114.554 0.062 0.000 3.567 8 T HA 0.421 4.771 4.350 0.000 0.000 0.314 8 T C 1.289 176.095 174.700 0.178 0.000 0.942 8 T CA 0.250 62.438 62.100 0.147 0.000 0.997 8 T CB 0.299 69.284 68.868 0.195 0.000 1.205 8 T HN 0.324 nan 8.240 nan 0.000 0.518 9 A N 2.105 124.980 122.820 0.092 0.000 1.972 9 A HA 0.275 4.595 4.320 0.000 0.000 0.219 9 A C 1.758 179.398 177.584 0.094 0.000 1.169 9 A CA 1.679 53.754 52.037 0.062 0.000 0.635 9 A CB -0.710 18.312 19.000 0.036 0.000 0.810 9 A HN 0.832 nan 8.150 nan 0.000 0.446 10 T N -4.502 110.135 114.554 0.139 0.000 2.598 10 T HA 0.470 4.820 4.350 0.000 0.000 0.254 10 T C 0.560 175.403 174.700 0.238 0.000 0.889 10 T CA 0.164 62.361 62.100 0.161 0.000 1.091 10 T CB 0.441 69.392 68.868 0.138 0.000 1.437 10 T HN 0.010 nan 8.240 nan 0.000 0.542 11 E N 0.700 120.999 120.200 0.165 0.000 2.338 11 E HA 0.317 4.667 4.350 0.000 0.000 0.197 11 E C 0.856 177.444 176.600 -0.019 0.000 1.007 11 E CA 0.758 57.235 56.400 0.128 0.000 0.849 11 E CB -0.555 29.200 29.700 0.092 0.000 0.774 11 E HN 0.766 nan 8.360 nan 0.000 0.506 12 A N -0.044 122.748 122.820 -0.046 0.000 2.302 12 A HA 0.463 4.783 4.320 0.000 0.000 0.285 12 A C -0.382 176.999 177.584 -0.338 0.000 1.105 12 A CA -0.540 51.330 52.037 -0.278 0.000 0.816 12 A CB 0.781 19.611 19.000 -0.283 0.000 1.067 12 A HN 0.264 nan 8.150 nan 0.000 0.489 13 c N 1.830 120.124 118.600 -0.510 0.000 2.381 13 c HA 0.773 5.343 4.570 0.000 0.000 0.328 13 c C 0.218 174.052 174.090 -0.427 0.000 1.190 13 c CA -0.299 55.795 56.329 -0.391 0.000 1.369 13 c CB 0.041 42.321 42.510 -0.383 0.000 2.029 13 c HN 1.051 nan 8.230 nan 0.000 0.448 14 S N 2.553 118.100 115.700 -0.254 0.000 2.588 14 S HA 0.931 5.401 4.470 0.000 0.000 0.275 14 S C -1.391 173.200 174.600 -0.016 0.000 1.130 14 S CA -0.621 57.495 58.200 -0.140 0.000 0.855 14 S CB 1.585 64.773 63.200 -0.020 0.000 1.116 14 S HN 0.493 nan 8.310 nan 0.000 0.472 15 V N 0.484 120.428 119.914 0.049 0.000 2.888 15 V HA 0.960 5.080 4.120 0.000 0.000 0.309 15 V C -0.333 175.835 176.094 0.124 0.000 1.114 15 V CA -0.111 62.237 62.300 0.080 0.000 0.940 15 V CB 1.707 33.573 31.823 0.073 0.000 1.021 15 V HN 1.527 nan 8.190 nan 0.000 0.426 16 A N 3.419 126.308 122.820 0.116 0.000 2.594 16 A HA 0.931 5.251 4.320 0.000 0.000 0.295 16 A C -2.095 175.567 177.584 0.129 0.000 1.071 16 A CA -0.518 51.597 52.037 0.129 0.000 0.685 16 A CB 1.898 20.986 19.000 0.146 0.000 1.285 16 A HN 0.952 nan 8.150 nan 0.000 0.405 17 L N 1.786 123.088 121.223 0.132 0.000 2.381 17 L HA 0.666 5.006 4.340 0.000 0.000 0.274 17 L C -1.139 175.845 176.870 0.189 0.000 0.988 17 L CA -0.321 54.605 54.840 0.143 0.000 0.824 17 L CB 1.450 43.566 42.059 0.095 0.000 1.263 17 L HN 0.792 nan 8.230 nan 0.000 0.410 18 W N 6.136 127.452 121.300 0.026 0.000 2.335 18 W HA 0.390 5.050 4.660 0.000 0.000 0.307 18 W C -0.953 175.576 176.519 0.018 0.000 1.117 18 W CA -0.508 56.850 57.345 0.022 0.000 1.228 18 W CB 1.490 30.961 29.460 0.019 0.000 1.240 18 W HN 0.741 nan 8.180 nan 0.000 0.468 19 N N 5.927 124.486 118.700 -0.234 0.000 2.762 19 N HA 0.107 4.847 4.740 0.000 0.000 0.252 19 N C -0.888 174.426 175.510 -0.326 0.000 1.269 19 N CA -0.148 52.815 53.050 -0.145 0.000 0.799 19 N CB -0.246 38.197 38.487 -0.072 0.000 1.173 19 N HN 0.426 nan 8.380 nan 0.000 0.516 20 N N 2.226 120.736 118.700 -0.316 0.000 2.714 20 N HA -0.180 4.560 4.740 0.000 0.000 0.253 20 N C 0.990 176.196 175.510 -0.506 0.000 1.024 20 N CA 1.684 54.595 53.050 -0.233 0.000 0.726 20 N CB -1.275 37.162 38.487 -0.084 0.000 0.908 20 N HN 0.974 nan 8.380 nan 0.000 0.542 21 G N -2.121 105.945 108.800 -1.223 0.000 3.079 21 G HA2 -0.339 3.621 3.960 0.000 0.000 0.214 21 G HA3 -0.339 3.621 3.960 0.000 0.000 0.214 21 G C 0.249 174.657 174.900 -0.821 0.000 1.335 21 G CA 0.309 44.765 45.100 -1.073 0.000 0.822 21 G HN 0.590 nan 8.290 nan 0.000 0.545 22 T N 2.522 116.771 114.554 -0.508 0.000 2.866 22 T HA 0.440 4.790 4.350 0.000 0.000 0.293 22 T C 0.403 174.933 174.700 -0.283 0.000 1.005 22 T CA 0.880 62.800 62.100 -0.301 0.000 1.162 22 T CB 0.545 69.296 68.868 -0.194 0.000 0.968 22 T HN 0.490 nan 8.240 nan 0.000 0.530 23 I N 3.396 123.873 120.570 -0.155 0.000 2.545 23 I HA 0.377 4.547 4.170 0.000 0.000 0.292 23 I C -0.316 175.799 176.117 -0.004 0.000 1.040 23 I CA -1.042 60.227 61.300 -0.051 0.000 1.068 23 I CB 2.105 40.116 38.000 0.019 0.000 1.251 23 I HN 0.449 nan 8.210 nan 0.000 0.424 24 N N 4.388 123.105 118.700 0.029 0.000 2.443 24 N HA 0.742 5.482 4.740 0.000 0.000 0.269 24 N C -1.092 174.461 175.510 0.073 0.000 0.985 24 N CA -0.317 52.753 53.050 0.034 0.000 0.921 24 N CB 2.106 40.607 38.487 0.024 0.000 1.195 24 N HN 0.746 nan 8.380 nan 0.000 0.492 25 A N 1.567 124.438 122.820 0.085 0.000 2.515 25 A HA 0.633 4.953 4.320 0.000 0.000 0.296 25 A C -1.560 176.139 177.584 0.191 0.000 1.094 25 A CA -0.525 51.596 52.037 0.139 0.000 0.718 25 A CB 1.249 20.337 19.000 0.147 0.000 1.307 25 A HN 0.788 nan 8.150 nan 0.000 0.408 26 H N 0.039 119.171 119.070 0.103 0.000 2.759 26 H HA 0.639 5.195 4.556 0.000 0.000 0.354 26 H C -2.162 173.261 175.328 0.159 0.000 1.074 26 H CA -0.557 55.554 56.048 0.105 0.000 1.226 26 H CB 1.469 31.265 29.762 0.056 0.000 1.648 26 H HN 0.640 nan 8.280 nan 0.000 0.529 27 F N 4.186 124.223 119.950 0.145 0.000 2.578 27 F HA 0.368 4.895 4.527 0.000 0.000 0.311 27 F C -1.475 174.286 175.800 -0.064 0.000 1.094 27 F CA -0.273 57.727 58.000 -0.001 0.000 0.923 27 F CB 1.685 40.712 39.000 0.045 0.000 1.230 27 F HN 0.760 nan 8.300 nan 0.000 0.450 28 E N 4.894 124.689 120.200 -0.675 0.000 2.398 28 E HA 0.346 4.697 4.350 0.000 0.000 0.280 28 E C -2.151 174.158 176.600 -0.485 0.000 1.122 28 E CA -1.035 55.157 56.400 -0.346 0.000 0.873 28 E CB 1.318 30.882 29.700 -0.228 0.000 1.294 28 E HN 0.643 nan 8.360 nan 0.000 0.435 29 L N 1.057 122.149 121.223 -0.219 0.000 2.375 29 L HA 0.538 4.878 4.340 0.000 0.000 0.271 29 L C 0.290 177.041 176.870 -0.199 0.000 1.107 29 L CA -0.776 53.953 54.840 -0.185 0.000 0.806 29 L CB 0.674 42.701 42.059 -0.052 0.000 1.146 29 L HN 0.742 nan 8.230 nan 0.000 0.447 34 H N 2.509 121.565 119.070 -0.023 0.000 2.605 34 H HA 0.323 4.879 4.556 0.000 0.000 0.308 34 H C 0.644 175.952 175.328 -0.033 0.000 1.080 34 H CA 1.051 57.079 56.048 -0.033 0.000 1.119 34 H CB 0.893 30.640 29.762 -0.026 0.000 1.479 34 H HN 0.462 nan 8.280 nan 0.000 0.537 35 T N -2.140 112.435 114.554 0.037 0.000 3.417 35 T HA -0.037 4.313 4.350 0.000 0.000 0.279 35 T C 1.515 176.210 174.700 -0.009 0.000 0.918 35 T CA 0.054 62.163 62.100 0.014 0.000 1.005 35 T CB 0.128 69.009 68.868 0.023 0.000 1.212 35 T HN 0.251 nan 8.240 nan 0.000 0.510 36 Q N 0.597 120.391 119.800 -0.010 0.000 2.308 36 Q HA -0.023 4.317 4.340 0.000 0.000 0.209 36 Q C 2.051 178.036 176.000 -0.026 0.000 0.985 36 Q CA 1.122 56.917 55.803 -0.014 0.000 0.881 36 Q CB 0.046 28.777 28.738 -0.012 0.000 0.917 36 Q HN 0.279 nan 8.270 nan 0.000 0.443 37 R N -0.607 119.863 120.500 -0.049 0.000 2.254 37 R HA 0.071 4.411 4.340 0.000 0.000 0.193 37 R C 1.891 178.156 176.300 -0.059 0.000 0.929 37 R CA 0.211 56.271 56.100 -0.066 0.000 1.038 37 R CB 0.142 30.370 30.300 -0.120 0.000 1.009 37 R HN 0.201 nan 8.270 nan 0.000 0.512 38 I N 1.174 121.714 120.570 -0.050 0.000 2.113 38 I HA -0.280 3.890 4.170 0.000 0.000 0.238 38 I C 2.412 178.525 176.117 -0.006 0.000 1.070 38 I CA 1.316 62.597 61.300 -0.032 0.000 1.332 38 I CB -0.666 37.322 38.000 -0.020 0.000 1.044 38 I HN 0.046 nan 8.210 nan 0.000 0.402 39 L N 0.915 122.137 121.223 -0.002 0.000 2.013 39 L HA -0.168 4.172 4.340 0.000 0.000 0.212 39 L C -0.039 176.841 176.870 0.016 0.000 1.073 39 L CA 2.606 57.451 54.840 0.008 0.000 0.753 39 L CB -2.658 39.404 42.059 0.005 0.000 0.890 39 L HN 0.227 nan 8.230 nan 0.000 0.432 40 P HA -0.198 nan 4.420 nan 0.000 0.217 40 P C 1.993 179.326 177.300 0.054 0.000 1.150 40 P CA 1.560 64.677 63.100 0.030 0.000 0.832 40 P CB -0.049 31.667 31.700 0.026 0.000 0.787 41 M N -0.685 118.950 119.600 0.057 0.000 2.067 41 M HA -0.119 4.361 4.480 0.000 0.000 0.260 41 M C 2.317 178.671 176.300 0.090 0.000 1.069 41 M CA 1.676 57.044 55.300 0.113 0.000 1.117 41 M CB -1.107 31.526 32.600 0.056 0.000 1.334 41 M HN -0.227 nan 8.290 nan 0.000 0.407 42 V N 0.706 120.653 119.914 0.055 0.000 2.252 42 V HA -0.329 3.791 4.120 0.000 0.000 0.249 42 V C 2.321 178.442 176.094 0.045 0.000 1.056 42 V CA 2.018 64.347 62.300 0.049 0.000 1.022 42 V CB -1.004 30.840 31.823 0.034 0.000 0.641 42 V HN 0.548 nan 8.190 nan 0.000 0.445 43 Q N -0.616 119.207 119.800 0.038 0.000 2.170 43 Q HA -0.240 4.100 4.340 0.000 0.000 0.203 43 Q C 2.252 178.272 176.000 0.032 0.000 0.976 43 Q CA 1.652 57.473 55.803 0.031 0.000 0.858 43 Q CB -0.206 28.547 28.738 0.024 0.000 0.907 43 Q HN 0.724 nan 8.270 nan 0.000 0.433 44 E N 0.529 120.755 120.200 0.044 0.000 2.031 44 E HA -0.192 4.158 4.350 0.000 0.000 0.193 44 E C 1.953 178.568 176.600 0.026 0.000 0.994 44 E CA 0.978 57.399 56.400 0.035 0.000 0.800 44 E CB -0.080 29.654 29.700 0.056 0.000 0.752 44 E HN 0.206 nan 8.360 nan 0.000 0.447 45 I N 1.146 121.743 120.570 0.045 0.000 2.163 45 I HA -0.291 3.879 4.170 0.000 0.000 0.243 45 I C 2.276 178.411 176.117 0.031 0.000 1.085 45 I CA 1.259 62.583 61.300 0.040 0.000 1.347 45 I CB -0.293 37.746 38.000 0.065 0.000 1.044 45 I HN 0.109 nan 8.210 nan 0.000 0.408 46 L N -0.295 120.948 121.223 0.033 0.000 2.042 46 L HA -0.239 4.101 4.340 0.000 0.000 0.210 46 L C 2.619 179.500 176.870 0.019 0.000 1.076 46 L CA 1.467 56.324 54.840 0.028 0.000 0.749 46 L CB -0.805 41.271 42.059 0.028 0.000 0.893 46 L HN 0.280 nan 8.230 nan 0.000 0.432 47 A N -0.266 122.563 122.820 0.015 0.000 1.929 47 A HA -0.038 4.282 4.320 0.000 0.000 0.216 47 A C 2.527 180.112 177.584 0.003 0.000 1.176 47 A CA 1.338 53.381 52.037 0.009 0.000 0.628 47 A CB -0.539 18.465 19.000 0.007 0.000 0.816 47 A HN 0.374 nan 8.150 nan 0.000 0.444 48 A N 0.593 123.414 122.820 0.001 0.000 1.851 48 A HA -0.145 4.175 4.320 0.000 0.000 0.216 48 A C 2.496 180.077 177.584 -0.005 0.000 1.195 48 A CA 2.577 54.609 52.037 -0.007 0.000 0.622 48 A CB -1.163 17.829 19.000 -0.013 0.000 0.831 48 A HN 1.090 nan 8.150 nan 0.000 0.444 49 S N -1.130 114.571 115.700 0.002 0.000 2.555 49 S HA 0.310 4.780 4.470 0.000 0.000 0.230 49 S C 1.341 175.943 174.600 0.002 0.000 0.978 49 S CA 1.080 59.280 58.200 0.001 0.000 0.934 49 S CB -0.834 62.371 63.200 0.008 0.000 0.766 49 S HN 2.107 nan 8.310 nan 0.000 0.533 50 G N 0.744 109.547 108.800 0.005 0.000 2.295 50 G HA2 0.032 3.992 3.960 0.000 0.000 0.287 50 G HA3 0.032 3.992 3.960 0.000 0.000 0.287 50 G C 0.050 174.956 174.900 0.009 0.000 1.055 50 G CA 0.091 45.194 45.100 0.005 0.000 0.922 50 G HN 1.313 nan 8.290 nan 0.000 0.503 51 A N -0.814 122.015 122.820 0.015 0.000 2.356 51 A HA 0.930 5.250 4.320 0.000 0.000 0.323 51 A C 0.275 177.871 177.584 0.021 0.000 1.119 51 A CA 0.404 52.453 52.037 0.020 0.000 0.790 51 A CB 1.880 20.896 19.000 0.027 0.000 1.273 51 A HN 1.521 nan 8.150 nan 0.000 0.452 52 S N 0.735 116.448 115.700 0.021 0.000 2.509 52 S HA 0.399 4.869 4.470 0.000 0.000 0.297 52 S C 1.021 175.636 174.600 0.024 0.000 1.118 52 S CA -0.716 57.496 58.200 0.020 0.000 1.074 52 S CB 0.747 63.956 63.200 0.016 0.000 1.038 52 S HN 0.706 nan 8.310 nan 0.000 0.498 53 L N 4.148 125.385 121.223 0.023 0.000 2.043 53 L HA -0.110 4.230 4.340 0.000 0.000 0.212 53 L C 1.852 178.737 176.870 0.024 0.000 1.075 53 L CA 1.912 56.767 54.840 0.025 0.000 0.752 53 L CB -1.433 40.639 42.059 0.021 0.000 0.891 53 L HN 0.735 nan 8.230 nan 0.000 0.432 54 N N 0.119 118.831 118.700 0.020 0.000 2.272 54 N HA -0.209 4.531 4.740 0.000 0.000 0.185 54 N C 1.567 177.090 175.510 0.021 0.000 1.014 54 N CA 1.297 54.357 53.050 0.018 0.000 0.870 54 N CB -0.008 38.488 38.487 0.014 0.000 0.975 54 N HN 0.575 nan 8.380 nan 0.000 0.433 55 E N 0.507 120.721 120.200 0.024 0.000 2.112 55 E HA 0.071 4.421 4.350 0.000 0.000 0.190 55 E C 0.698 177.319 176.600 0.035 0.000 0.979 55 E CA -0.075 56.341 56.400 0.027 0.000 0.814 55 E CB 0.279 29.994 29.700 0.026 0.000 0.762 55 E HN 0.279 nan 8.360 nan 0.000 0.460 56 I N 2.339 122.932 120.570 0.040 0.000 2.993 56 I HA -0.182 3.988 4.170 0.000 0.000 0.301 56 I C 0.521 176.665 176.117 0.046 0.000 1.229 56 I CA 0.562 61.892 61.300 0.050 0.000 1.435 56 I CB 0.363 38.395 38.000 0.052 0.000 1.328 56 I HN 0.038 nan 8.210 nan 0.000 0.584 57 D N 2.998 123.430 120.400 0.052 0.000 2.366 57 D HA 0.346 4.986 4.640 0.000 0.000 0.205 57 D C -0.120 176.199 176.300 0.032 0.000 1.022 57 D CA 0.461 54.486 54.000 0.041 0.000 0.868 57 D CB 0.465 41.292 40.800 0.045 0.000 0.953 57 D HN 0.614 nan 8.370 nan 0.000 0.514 58 A N 0.005 122.847 122.820 0.035 0.000 2.590 58 A HA 0.497 4.817 4.320 0.000 0.000 0.294 58 A C -2.084 175.525 177.584 0.042 0.000 1.046 58 A CA -0.689 51.367 52.037 0.031 0.000 0.684 58 A CB 0.614 19.618 19.000 0.007 0.000 1.279 58 A HN 0.086 nan 8.150 nan 0.000 0.415 59 L N 1.873 123.132 121.223 0.060 0.000 2.305 59 L HA 0.758 5.098 4.340 0.000 0.000 0.284 59 L C 0.293 177.228 176.870 0.109 0.000 1.013 59 L CA -0.572 54.316 54.840 0.081 0.000 0.819 59 L CB 1.331 43.443 42.059 0.087 0.000 1.227 59 L HN 1.085 nan 8.230 nan 0.000 0.417 60 A N 5.079 127.938 122.820 0.064 0.000 2.301 60 A HA 0.623 4.943 4.320 0.000 0.000 0.298 60 A C -0.832 176.798 177.584 0.076 0.000 1.185 60 A CA -0.407 51.632 52.037 0.002 0.000 0.830 60 A CB 0.354 19.313 19.000 -0.069 0.000 1.112 60 A HN 0.633 nan 8.150 nan 0.000 0.508 61 F N 0.733 120.665 119.950 -0.030 0.000 2.546 61 F HA 0.744 5.271 4.527 0.000 0.000 0.320 61 F C 0.450 176.224 175.800 -0.044 0.000 1.076 61 F CA -1.179 56.801 58.000 -0.033 0.000 0.928 61 F CB 1.352 40.330 39.000 -0.037 0.000 1.189 61 F HN 0.586 nan 8.300 nan 0.000 0.465 62 G N 2.597 111.466 108.800 0.115 0.000 2.396 62 G HA2 0.276 4.236 3.960 0.000 0.000 0.292 62 G HA3 0.276 4.236 3.960 0.000 0.000 0.292 62 G C 0.560 175.514 174.900 0.091 0.000 1.106 62 G CA -0.810 44.299 45.100 0.016 0.000 1.055 62 G HN 0.989 nan 8.290 nan 0.000 0.424 63 R N 2.632 123.115 120.500 -0.028 0.000 2.313 63 R HA 0.368 4.708 4.340 0.000 0.000 0.199 63 R C 1.082 177.346 176.300 -0.061 0.000 0.958 63 R CA 0.328 56.454 56.100 0.044 0.000 1.047 63 R CB -0.204 30.070 30.300 -0.043 0.000 0.955 63 R HN 0.931 nan 8.270 nan 0.000 0.481 64 G N 1.366 110.122 108.800 -0.074 0.000 2.615 64 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 64 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 64 G C -2.626 172.180 174.900 -0.156 0.000 1.339 64 G CA -0.415 44.615 45.100 -0.117 0.000 0.884 64 G HN 0.246 nan 8.290 nan 0.000 0.559 65 P HA 0.518 nan 4.420 nan 0.000 0.272 65 P C 0.637 177.767 177.300 -0.284 0.000 1.230 65 P CA 1.221 64.032 63.100 -0.483 0.000 0.788 65 P CB 1.423 32.457 31.700 -1.111 0.000 0.949 66 G N 0.028 108.756 108.800 -0.119 0.000 2.485 66 G HA2 0.161 4.121 3.960 0.000 0.000 0.182 66 G HA3 0.161 4.121 3.960 0.000 0.000 0.182 66 G C -0.970 174.062 174.900 0.219 0.000 1.172 66 G CA -0.298 44.900 45.100 0.163 0.000 0.996 66 G HN 0.512 nan 8.290 nan 0.000 0.496 67 S N -0.058 115.720 115.700 0.130 0.000 2.498 67 S HA 0.220 4.690 4.470 0.000 0.000 0.281 67 S C 1.227 175.883 174.600 0.093 0.000 1.265 67 S CA 0.067 58.327 58.200 0.100 0.000 1.071 67 S CB -0.184 62.995 63.200 -0.033 0.000 0.894 67 S HN 0.739 nan 8.310 nan 0.000 0.491 68 F N 4.752 124.726 119.950 0.039 0.000 2.120 68 F HA -0.135 4.392 4.527 0.000 0.000 0.300 68 F C 2.323 178.121 175.800 -0.004 0.000 1.095 68 F CA 2.349 60.369 58.000 0.033 0.000 1.249 68 F CB -0.592 38.442 39.000 0.056 0.000 0.995 68 F HN 0.631 nan 8.300 nan 0.000 0.480 69 T N -0.494 114.111 114.554 0.085 0.000 2.894 69 T HA 0.028 4.378 4.350 0.000 0.000 0.258 69 T C 2.087 176.698 174.700 -0.147 0.000 1.043 69 T CA 1.073 63.154 62.100 -0.031 0.000 1.141 69 T CB -0.840 68.049 68.868 0.035 0.000 0.873 69 T HN 0.434 nan 8.240 nan 0.000 0.449 70 G N 0.845 109.521 108.800 -0.207 0.000 2.446 70 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 70 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 70 G C 1.716 176.541 174.900 -0.124 0.000 1.168 70 G CA 1.038 45.953 45.100 -0.307 0.000 0.771 70 G HN 0.423 nan 8.290 nan 0.000 0.551 71 V N 0.644 120.491 119.914 -0.113 0.000 2.295 71 V HA -0.119 4.001 4.120 0.000 0.000 0.246 71 V C 2.932 178.952 176.094 -0.122 0.000 1.049 71 V CA 2.352 64.598 62.300 -0.090 0.000 1.024 71 V CB -0.388 31.366 31.823 -0.114 0.000 0.648 71 V HN 0.401 nan 8.190 nan 0.000 0.447 72 R N -0.494 119.884 120.500 -0.203 0.000 2.127 72 R HA -0.108 4.232 4.340 0.000 0.000 0.238 72 R C 2.112 178.335 176.300 -0.129 0.000 1.134 72 R CA 1.695 57.674 56.100 -0.202 0.000 0.975 72 R CB -0.316 29.814 30.300 -0.285 0.000 0.865 72 R HN 0.441 nan 8.270 nan 0.000 0.447 73 I N -0.320 120.193 120.570 -0.095 0.000 2.233 73 I HA -0.100 4.070 4.170 0.000 0.000 0.243 73 I C 2.459 178.556 176.117 -0.034 0.000 1.093 73 I CA 1.491 62.761 61.300 -0.050 0.000 1.380 73 I CB -1.596 36.394 38.000 -0.017 0.000 1.067 73 I HN 0.243 nan 8.210 nan 0.000 0.413 74 G N 1.234 110.024 108.800 -0.017 0.000 2.418 74 G HA2 -0.186 3.774 3.960 0.000 0.000 0.217 74 G HA3 -0.186 3.774 3.960 0.000 0.000 0.217 74 G C 1.827 176.708 174.900 -0.031 0.000 1.158 74 G CA 0.456 45.558 45.100 0.003 0.000 0.771 74 G HN 0.328 nan 8.290 nan 0.000 0.545 75 I N 1.244 121.766 120.570 -0.079 0.000 2.226 75 I HA -0.090 4.080 4.170 0.000 0.000 0.245 75 I C 3.089 179.089 176.117 -0.194 0.000 1.100 75 I CA 0.938 62.118 61.300 -0.201 0.000 1.374 75 I CB -0.507 37.324 38.000 -0.281 0.000 1.057 75 I HN 0.251 nan 8.210 nan 0.000 0.413 76 G N 1.400 110.120 108.800 -0.134 0.000 2.446 76 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 76 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 76 G C 1.681 176.532 174.900 -0.083 0.000 1.168 76 G CA 0.722 45.758 45.100 -0.107 0.000 0.771 76 G HN 0.334 nan 8.290 nan 0.000 0.551 77 I N 1.229 121.764 120.570 -0.059 0.000 2.315 77 I HA -0.100 4.070 4.170 0.000 0.000 0.248 77 I C 3.236 179.331 176.117 -0.038 0.000 1.117 77 I CA 0.792 62.070 61.300 -0.037 0.000 1.404 77 I CB -0.174 37.815 38.000 -0.018 0.000 1.071 77 I HN 0.249 nan 8.210 nan 0.000 0.419 78 A N 0.351 123.141 122.820 -0.050 0.000 1.898 78 A HA -0.229 4.091 4.320 0.000 0.000 0.216 78 A C 2.259 179.801 177.584 -0.070 0.000 1.181 78 A CA 1.381 53.395 52.037 -0.038 0.000 0.620 78 A CB -0.552 18.434 19.000 -0.024 0.000 0.819 78 A HN 0.424 nan 8.150 nan 0.000 0.442 79 Q N -0.702 119.021 119.800 -0.130 0.000 2.124 79 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 79 Q C 2.152 178.108 176.000 -0.074 0.000 0.977 79 Q CA 1.166 56.892 55.803 -0.128 0.000 0.850 79 Q CB -0.378 28.263 28.738 -0.161 0.000 0.901 79 Q HN 0.696 nan 8.270 nan 0.000 0.429 80 G N 0.674 109.438 108.800 -0.060 0.000 2.404 80 G HA2 -0.199 3.761 3.960 0.000 0.000 0.215 80 G HA3 -0.199 3.761 3.960 0.000 0.000 0.215 80 G C 1.375 176.260 174.900 -0.025 0.000 1.174 80 G CA 0.371 45.447 45.100 -0.039 0.000 0.780 80 G HN 0.167 nan 8.290 nan 0.000 0.537 81 L N 0.662 121.875 121.223 -0.018 0.000 2.046 81 L HA -0.069 4.271 4.340 0.000 0.000 0.208 81 L C 3.392 180.262 176.870 -0.000 0.000 1.077 81 L CA 1.134 55.972 54.840 -0.003 0.000 0.747 81 L CB -0.354 41.709 42.059 0.007 0.000 0.896 81 L HN 0.319 nan 8.230 nan 0.000 0.432 82 A N -0.308 122.509 122.820 -0.004 0.000 1.897 82 A HA -0.176 4.144 4.320 0.000 0.000 0.215 82 A C 2.171 179.751 177.584 -0.007 0.000 1.181 82 A CA 1.316 53.354 52.037 0.002 0.000 0.620 82 A CB -0.566 18.438 19.000 0.005 0.000 0.821 82 A HN 0.313 nan 8.150 nan 0.000 0.443 83 L N 0.147 121.357 121.223 -0.021 0.000 2.027 83 L HA 0.018 4.358 4.340 0.000 0.000 0.206 83 L C 2.312 179.173 176.870 -0.014 0.000 1.074 83 L CA 2.313 57.140 54.840 -0.023 0.000 0.745 83 L CB -0.950 41.088 42.059 -0.035 0.000 0.898 83 L HN 0.277 nan 8.230 nan 0.000 0.433 84 G N -1.472 107.321 108.800 -0.012 0.000 2.509 84 G HA2 -0.037 3.923 3.960 0.000 0.000 0.218 84 G HA3 -0.037 3.923 3.960 0.000 0.000 0.218 84 G C 1.161 176.061 174.900 -0.001 0.000 1.124 84 G CA 0.542 45.638 45.100 -0.007 0.000 0.776 84 G HN 0.610 nan 8.290 nan 0.000 0.547 85 A N -0.147 122.674 122.820 0.002 0.000 2.538 85 A HA 0.420 4.740 4.320 0.000 0.000 0.269 85 A C 0.728 178.317 177.584 0.008 0.000 1.231 85 A CA -0.034 52.008 52.037 0.007 0.000 0.948 85 A CB -0.088 18.919 19.000 0.012 0.000 1.110 85 A HN 0.196 nan 8.150 nan 0.000 0.529 86 N N -0.344 118.359 118.700 0.004 0.000 2.667 86 N HA -0.142 4.598 4.740 0.000 0.000 0.263 86 N C -0.894 174.623 175.510 0.012 0.000 1.038 86 N CA 0.901 53.954 53.050 0.006 0.000 0.749 86 N CB -1.321 37.169 38.487 0.006 0.000 0.892 86 N HN 0.574 nan 8.380 nan 0.000 0.546 87 L N -0.191 121.040 121.223 0.015 0.000 2.342 87 L HA 0.680 5.020 4.340 0.000 0.000 0.271 87 L C -1.978 174.910 176.870 0.030 0.000 1.008 87 L CA -1.973 52.881 54.840 0.024 0.000 0.818 87 L CB 1.854 43.930 42.059 0.029 0.000 1.296 87 L HN -0.083 nan 8.230 nan 0.000 0.427 88 P HA 0.353 nan 4.420 nan 0.000 0.277 88 P C -0.971 176.371 177.300 0.069 0.000 1.240 88 P CA -0.233 62.895 63.100 0.047 0.000 0.798 88 P CB 0.794 32.515 31.700 0.036 0.000 0.979 89 M N 2.074 121.738 119.600 0.108 0.000 2.508 89 M HA 0.505 4.985 4.480 0.000 0.000 0.327 89 M C -0.392 176.020 176.300 0.187 0.000 1.160 89 M CA -0.491 54.927 55.300 0.196 0.000 0.980 89 M CB 1.650 34.411 32.600 0.267 0.000 1.693 89 M HN 0.125 nan 8.290 nan 0.000 0.452 90 I N 1.176 121.816 120.570 0.116 0.000 2.439 90 I HA 0.406 4.576 4.170 0.000 0.000 0.285 90 I C 0.264 176.050 176.117 -0.552 0.000 1.021 90 I CA -0.660 60.574 61.300 -0.110 0.000 1.091 90 I CB 1.980 39.908 38.000 -0.120 0.000 1.242 90 I HN 0.792 nan 8.210 nan 0.000 0.439 91 G N 5.887 114.250 108.800 -0.728 0.000 2.355 91 G HA2 0.507 4.467 3.960 0.000 0.000 0.276 91 G HA3 0.507 4.467 3.960 0.000 0.000 0.276 91 G C -0.563 173.962 174.900 -0.626 0.000 1.198 91 G CA -0.174 44.165 45.100 -1.268 0.000 0.876 91 G HN 0.341 nan 8.290 nan 0.000 0.478 92 V N 2.071 121.641 119.914 -0.572 0.000 2.448 92 V HA 0.379 4.500 4.120 0.000 0.000 0.295 92 V C 0.677 176.623 176.094 -0.247 0.000 1.025 92 V CA -0.899 61.208 62.300 -0.321 0.000 0.859 92 V CB 1.536 33.206 31.823 -0.256 0.000 0.988 92 V HN 0.842 nan 8.190 nan 0.000 0.431 93 S N 3.173 118.755 115.700 -0.198 0.000 2.549 93 S HA 0.028 4.498 4.470 0.000 0.000 0.286 93 S C 1.444 175.955 174.600 -0.149 0.000 1.314 93 S CA 0.291 58.402 58.200 -0.148 0.000 1.062 93 S CB 0.898 64.041 63.200 -0.096 0.000 0.865 93 S HN 0.865 nan 8.310 nan 0.000 0.498 94 T N 6.082 120.575 114.554 -0.101 0.000 2.867 94 T HA -0.060 4.290 4.350 0.000 0.000 0.268 94 T C 1.670 176.331 174.700 -0.066 0.000 1.057 94 T CA 0.801 62.861 62.100 -0.066 0.000 1.136 94 T CB -0.121 68.729 68.868 -0.030 0.000 0.874 94 T HN 0.460 nan 8.240 nan 0.000 0.466 95 L N 1.225 122.420 121.223 -0.047 0.000 2.023 95 L HA 0.145 4.485 4.340 0.000 0.000 0.205 95 L C 2.937 179.678 176.870 -0.216 0.000 1.073 95 L CA 1.665 56.498 54.840 -0.011 0.000 0.745 95 L CB -1.819 40.336 42.059 0.161 0.000 0.900 95 L HN 0.234 nan 8.230 nan 0.000 0.435 96 A N -0.944 121.591 122.820 -0.476 0.000 1.972 96 A HA -0.186 4.134 4.320 0.000 0.000 0.219 96 A C 2.360 179.520 177.584 -0.707 0.000 1.169 96 A CA 2.114 53.532 52.037 -1.032 0.000 0.635 96 A CB -0.852 17.521 19.000 -1.046 0.000 0.810 96 A HN 0.443 nan 8.150 nan 0.000 0.446 97 T N 0.072 114.391 114.554 -0.391 0.000 2.684 97 T HA -0.169 4.181 4.350 0.000 0.000 0.267 97 T C 1.924 176.493 174.700 -0.219 0.000 1.036 97 T CA 1.818 63.768 62.100 -0.251 0.000 1.148 97 T CB -0.302 68.488 68.868 -0.130 0.000 0.863 97 T HN 0.458 nan 8.240 nan 0.000 0.436 98 M N 0.678 120.169 119.600 -0.183 0.000 2.229 98 M HA 0.009 4.489 4.480 0.000 0.000 0.264 98 M C 2.778 178.964 176.300 -0.189 0.000 1.063 98 M CA 1.170 56.404 55.300 -0.111 0.000 1.114 98 M CB -0.397 32.189 32.600 -0.024 0.000 1.387 98 M HN 0.310 nan 8.290 nan 0.000 0.420 99 A N -0.062 122.510 122.820 -0.413 0.000 1.933 99 A HA -0.233 4.087 4.320 0.000 0.000 0.218 99 A C 1.972 179.180 177.584 -0.626 0.000 1.175 99 A CA 1.864 53.517 52.037 -0.641 0.000 0.628 99 A CB -0.664 17.639 19.000 -1.161 0.000 0.814 99 A HN 0.469 nan 8.150 nan 0.000 0.444 100 Q N 0.199 119.647 119.800 -0.586 0.000 2.170 100 Q HA -0.025 4.315 4.340 0.000 0.000 0.203 100 Q C 1.842 177.961 176.000 0.199 0.000 0.976 100 Q CA 2.125 57.936 55.803 0.012 0.000 0.858 100 Q CB -1.053 27.686 28.738 0.001 0.000 0.907 100 Q HN 0.463 nan 8.270 nan 0.000 0.433 101 G N -0.174 108.654 108.800 0.047 0.000 2.408 101 G HA2 -0.159 3.801 3.960 0.000 0.000 0.217 101 G HA3 -0.159 3.801 3.960 0.000 0.000 0.217 101 G C 1.468 176.432 174.900 0.107 0.000 1.150 101 G CA 0.815 45.962 45.100 0.079 0.000 0.776 101 G HN 0.528 nan 8.290 nan 0.000 0.542 102 A N 0.603 123.487 122.820 0.106 0.000 1.930 102 A HA -0.029 4.291 4.320 0.000 0.000 0.217 102 A C 2.130 179.831 177.584 0.196 0.000 1.175 102 A CA 1.509 53.620 52.037 0.123 0.000 0.627 102 A CB -0.749 18.324 19.000 0.121 0.000 0.815 102 A HN 0.629 nan 8.150 nan 0.000 0.443 103 W N 1.322 122.735 121.300 0.187 0.000 2.355 103 W HA -0.206 4.454 4.660 0.000 0.000 0.309 103 W C 2.129 178.718 176.519 0.116 0.000 1.206 103 W CA 1.896 59.369 57.345 0.214 0.000 1.284 103 W CB -0.508 29.178 29.460 0.375 0.000 1.145 103 W HN 0.402 nan 8.180 nan 0.000 0.502 104 R N 1.034 121.651 120.500 0.195 0.000 2.081 104 R HA -0.169 4.171 4.340 0.000 0.000 0.235 104 R C 2.357 178.603 176.300 -0.090 0.000 1.131 104 R CA 2.287 58.416 56.100 0.049 0.000 0.960 104 R CB -0.292 30.128 30.300 0.201 0.000 0.856 104 R HN 0.117 nan 8.270 nan 0.000 0.436 105 K N -1.178 119.194 120.400 -0.046 0.000 2.262 105 K HA 0.017 4.337 4.320 0.000 0.000 0.200 105 K C 1.525 178.065 176.600 -0.099 0.000 1.049 105 K CA 1.467 57.715 56.287 -0.064 0.000 0.979 105 K CB 0.551 33.032 32.500 -0.033 0.000 0.773 105 K HN 0.373 nan 8.250 nan 0.000 0.474 106 T N -4.843 109.640 114.554 -0.118 0.000 2.993 106 T HA 0.248 4.598 4.350 0.000 0.000 0.260 106 T C 1.352 175.921 174.700 -0.218 0.000 0.939 106 T CA 0.408 62.428 62.100 -0.134 0.000 0.886 106 T CB 1.024 69.850 68.868 -0.071 0.000 1.209 106 T HN 0.234 nan 8.240 nan 0.000 0.518 107 G N 1.817 110.423 108.800 -0.323 0.000 2.175 107 G HA2 0.019 3.979 3.960 0.000 0.000 0.244 107 G HA3 0.019 3.979 3.960 0.000 0.000 0.244 107 G C 0.425 175.239 174.900 -0.144 0.000 0.982 107 G CA -0.087 44.694 45.100 -0.531 0.000 0.641 107 G HN 1.336 nan 8.290 nan 0.000 0.527 108 A N 0.456 123.298 122.820 0.037 0.000 2.565 108 A HA 0.524 4.844 4.320 0.000 0.000 0.237 108 A C 1.549 179.372 177.584 0.398 0.000 1.053 108 A CA 1.972 54.114 52.037 0.176 0.000 0.755 108 A CB 0.164 19.284 19.000 0.201 0.000 0.980 108 A HN 1.647 nan 8.150 nan 0.000 0.506 109 T N -0.358 114.367 114.554 0.286 0.000 3.003 109 T HA 0.300 4.650 4.350 0.000 0.000 0.261 109 T C 0.510 175.351 174.700 0.235 0.000 1.003 109 T CA -0.068 62.171 62.100 0.233 0.000 0.917 109 T CB 0.075 68.999 68.868 0.093 0.000 1.084 109 T HN 0.641 nan 8.240 nan 0.000 0.522 110 R N 0.860 121.508 120.500 0.247 0.000 2.476 110 R HA 0.733 5.073 4.340 0.000 0.000 0.305 110 R C -1.777 174.830 176.300 0.512 0.000 0.965 110 R CA -0.584 55.639 56.100 0.204 0.000 0.867 110 R CB 2.618 32.697 30.300 -0.368 0.000 1.176 110 R HN 0.087 nan 8.270 nan 0.000 0.447 111 V N 4.706 125.042 119.914 0.703 0.000 2.789 111 V HA 0.451 4.571 4.120 0.000 0.000 0.311 111 V C -0.582 175.715 176.094 0.338 0.000 1.073 111 V CA -0.846 61.760 62.300 0.510 0.000 0.921 111 V CB 2.528 34.501 31.823 0.249 0.000 1.009 111 V HN 0.586 nan 8.190 nan 0.000 0.426 112 L N 3.981 125.284 121.223 0.134 0.000 2.294 112 L HA 0.773 5.113 4.340 0.000 0.000 0.283 112 L C 0.242 177.125 176.870 0.021 0.000 1.015 112 L CA -0.457 54.263 54.840 -0.199 0.000 0.831 112 L CB 1.556 43.560 42.059 -0.091 0.000 1.217 112 L HN 0.755 nan 8.230 nan 0.000 0.420 113 A N 3.417 126.109 122.820 -0.213 0.000 2.276 113 A HA 0.858 5.178 4.320 0.000 0.000 0.316 113 A C -0.178 177.393 177.584 -0.023 0.000 1.229 113 A CA -0.342 51.702 52.037 0.012 0.000 0.851 113 A CB 1.087 20.093 19.000 0.009 0.000 1.165 113 A HN 0.730 nan 8.150 nan 0.000 0.513 114 A N 3.391 126.300 122.820 0.147 0.000 2.385 114 A HA 0.659 4.979 4.320 0.000 0.000 0.290 114 A C -0.717 176.903 177.584 0.059 0.000 1.094 114 A CA -0.278 51.782 52.037 0.039 0.000 0.729 114 A CB 0.491 19.243 19.000 -0.413 0.000 1.194 114 A HN 0.727 nan 8.150 nan 0.000 0.442 115 I N 1.767 122.412 120.570 0.125 0.000 2.359 115 I HA 0.196 4.366 4.170 0.000 0.000 0.294 115 I C -0.290 175.855 176.117 0.047 0.000 0.987 115 I CA -0.562 60.822 61.300 0.139 0.000 1.225 115 I CB 1.852 40.016 38.000 0.274 0.000 1.366 115 I HN 0.724 nan 8.210 nan 0.000 0.466 116 D N 6.553 126.991 120.400 0.063 0.000 2.416 116 D HA 0.277 4.917 4.640 0.000 0.000 0.240 116 D C 0.078 176.368 176.300 -0.017 0.000 1.250 116 D CA -0.075 53.956 54.000 0.053 0.000 0.967 116 D CB 0.452 41.294 40.800 0.069 0.000 1.059 116 D HN 0.549 nan 8.370 nan 0.000 0.512 117 A N 4.251 126.971 122.820 -0.167 0.000 2.332 117 A HA 0.448 4.768 4.320 0.000 0.000 0.258 117 A C 0.777 178.300 177.584 -0.101 0.000 1.087 117 A CA -0.639 51.233 52.037 -0.275 0.000 0.802 117 A CB 0.553 19.085 19.000 -0.779 0.000 1.042 117 A HN 0.530 nan 8.150 nan 0.000 0.489 118 R N 0.875 121.344 120.500 -0.052 0.000 2.863 118 R HA 0.123 4.463 4.340 0.000 0.000 0.273 118 R C 0.292 176.586 176.300 -0.009 0.000 1.057 118 R CA -0.074 56.021 56.100 -0.009 0.000 1.191 118 R CB -0.193 30.113 30.300 0.010 0.000 1.104 118 R HN 0.847 nan 8.270 nan 0.000 0.519 119 M N -1.013 118.594 119.600 0.012 0.000 2.249 119 M HA -0.192 4.288 4.480 0.000 0.000 0.198 119 M C 0.673 176.997 176.300 0.040 0.000 0.394 119 M CA 1.377 56.688 55.300 0.018 0.000 0.427 119 M CB -2.967 29.632 32.600 -0.001 0.000 1.307 119 M HN 1.054 nan 8.290 nan 0.000 0.924 120 G N 0.259 109.124 108.800 0.108 0.000 2.305 120 G HA2 -0.245 3.715 3.960 0.000 0.000 0.287 120 G HA3 -0.245 3.715 3.960 0.000 0.000 0.287 120 G C 0.050 174.976 174.900 0.043 0.000 1.036 120 G CA 0.866 46.099 45.100 0.222 0.000 0.887 120 G HN 0.707 nan 8.290 nan 0.000 0.505 121 E N -1.445 118.739 120.200 -0.027 0.000 2.263 121 E HA 0.672 5.022 4.350 0.000 0.000 0.264 121 E C -0.717 175.750 176.600 -0.222 0.000 0.923 121 E CA -0.944 55.361 56.400 -0.159 0.000 0.802 121 E CB 2.906 32.500 29.700 -0.177 0.000 1.228 121 E HN 0.383 nan 8.360 nan 0.000 0.417 122 V N 2.801 122.555 119.914 -0.266 0.000 2.686 122 V HA 0.348 4.468 4.120 0.000 0.000 0.306 122 V C -1.701 174.330 176.094 -0.105 0.000 1.065 122 V CA -0.546 61.619 62.300 -0.226 0.000 0.894 122 V CB 1.161 32.858 31.823 -0.209 0.000 1.004 122 V HN 0.610 nan 8.190 nan 0.000 0.424 123 Y N 6.460 126.799 120.300 0.065 0.000 2.365 123 Y HA 0.336 4.886 4.550 0.000 0.000 0.340 123 Y C 0.103 176.100 175.900 0.160 0.000 1.016 123 Y CA -0.349 57.808 58.100 0.095 0.000 1.196 123 Y CB 0.968 39.474 38.460 0.076 0.000 1.167 123 Y HN 0.683 nan 8.280 nan 0.000 0.509 124 W N 3.808 125.161 121.300 0.088 0.000 2.706 124 W HA 0.769 5.429 4.660 0.000 0.000 0.346 124 W C -1.726 174.785 176.519 -0.012 0.000 1.071 124 W CA -0.996 56.343 57.345 -0.010 0.000 1.206 124 W CB 2.106 31.515 29.460 -0.085 0.000 1.413 124 W HN 0.514 nan 8.180 nan 0.000 0.542 125 A N 3.328 125.662 122.820 -0.810 0.000 2.577 125 A HA 0.460 4.780 4.320 0.000 0.000 0.297 125 A C -1.906 175.113 177.584 -0.942 0.000 1.060 125 A CA -0.681 50.928 52.037 -0.712 0.000 0.697 125 A CB 1.746 20.551 19.000 -0.326 0.000 1.281 125 A HN 0.594 nan 8.150 nan 0.000 0.402 126 E N 1.053 120.821 120.200 -0.720 0.000 2.102 126 E HA 0.468 4.818 4.350 0.000 0.000 0.263 126 E C -1.846 174.606 176.600 -0.247 0.000 0.894 126 E CA 0.017 56.151 56.400 -0.444 0.000 0.746 126 E CB 1.363 30.904 29.700 -0.266 0.000 1.129 126 E HN 0.545 nan 8.360 nan 0.000 0.416 127 Y N 1.835 122.224 120.300 0.148 0.000 2.335 127 Y HA 0.275 4.825 4.550 0.000 0.000 0.338 127 Y C 0.011 176.214 175.900 0.504 0.000 0.977 127 Y CA -0.765 57.501 58.100 0.276 0.000 1.114 127 Y CB 1.591 40.118 38.460 0.113 0.000 1.182 127 Y HN 0.311 nan 8.280 nan 0.000 0.463 128 Q N 3.655 123.806 119.800 0.584 0.000 2.327 128 Q HA 0.346 4.686 4.340 0.000 0.000 0.270 128 Q C -0.772 175.328 176.000 0.167 0.000 1.022 128 Q CA -0.994 55.019 55.803 0.350 0.000 0.773 128 Q CB 2.527 31.367 28.738 0.170 0.000 1.251 128 Q HN 0.580 nan 8.270 nan 0.000 0.457 129 R N 2.539 122.962 120.500 -0.127 0.000 2.401 129 R HA 0.011 4.351 4.340 0.000 0.000 0.299 129 R C -0.202 175.911 176.300 -0.312 0.000 1.064 129 R CA -0.005 55.750 56.100 -0.574 0.000 1.000 129 R CB 0.388 30.016 30.300 -1.121 0.000 0.973 129 R HN 0.606 nan 8.270 nan 0.000 0.438 130 D N 3.848 124.090 120.400 -0.264 0.000 2.478 130 D HA 0.123 4.763 4.640 0.000 0.000 0.274 130 D C 0.804 176.988 176.300 -0.192 0.000 1.234 130 D CA -0.019 53.879 54.000 -0.170 0.000 1.069 130 D CB 0.313 41.047 40.800 -0.110 0.000 1.113 130 D HN 0.429 nan 8.370 nan 0.000 0.571 131 A N -0.935 121.806 122.820 -0.131 0.000 2.019 131 A HA -0.181 4.139 4.320 0.000 0.000 0.219 131 A C 1.911 179.415 177.584 -0.134 0.000 1.164 131 A CA 1.398 53.365 52.037 -0.116 0.000 0.644 131 A CB -0.743 18.211 19.000 -0.076 0.000 0.805 131 A HN 0.473 nan 8.150 nan 0.000 0.449 132 Q N -1.423 118.291 119.800 -0.142 0.000 2.444 132 Q HA 0.319 4.659 4.340 0.000 0.000 0.206 132 Q C 1.127 177.002 176.000 -0.208 0.000 0.948 132 Q CA 0.776 56.494 55.803 -0.142 0.000 0.946 132 Q CB 0.062 28.733 28.738 -0.111 0.000 1.027 132 Q HN 0.922 nan 8.270 nan 0.000 0.513 133 G N -0.793 107.826 108.800 -0.302 0.000 2.132 133 G HA2 -0.219 3.741 3.960 0.000 0.000 0.234 133 G HA3 -0.219 3.741 3.960 0.000 0.000 0.234 133 G C -0.216 174.380 174.900 -0.507 0.000 0.989 133 G CA 0.049 44.869 45.100 -0.466 0.000 0.676 133 G HN 0.193 nan 8.290 nan 0.000 0.522 134 V N 0.309 119.998 119.914 -0.375 0.000 2.439 134 V HA 0.541 4.661 4.120 0.000 0.000 0.282 134 V C 0.464 176.402 176.094 -0.261 0.000 1.039 134 V CA -0.769 61.369 62.300 -0.270 0.000 0.913 134 V CB 0.938 32.685 31.823 -0.128 0.000 0.983 134 V HN 0.298 nan 8.190 nan 0.000 0.460 135 W N 4.324 125.570 121.300 -0.090 0.000 2.529 135 W HA 0.333 4.993 4.660 0.000 0.000 0.319 135 W C 0.567 177.164 176.519 0.129 0.000 1.362 135 W CA -0.283 57.054 57.345 -0.014 0.000 1.348 135 W CB 0.292 29.650 29.460 -0.170 0.000 1.403 135 W HN 0.459 nan 8.180 nan 0.000 0.519 136 Q N 1.631 121.651 119.800 0.366 0.000 2.222 136 Q HA 0.527 4.867 4.340 0.000 0.000 0.252 136 Q C 0.903 177.089 176.000 0.311 0.000 0.926 136 Q CA 0.041 56.009 55.803 0.276 0.000 0.899 136 Q CB 1.747 30.567 28.738 0.137 0.000 1.250 136 Q HN 0.843 nan 8.270 nan 0.000 0.441 137 G N 1.119 110.002 108.800 0.137 0.000 2.205 137 G HA2 -0.244 3.716 3.960 0.000 0.000 0.180 137 G HA3 -0.244 3.716 3.960 0.000 0.000 0.180 137 G C 0.701 175.405 174.900 -0.326 0.000 1.004 137 G CA 0.245 45.280 45.100 -0.108 0.000 0.670 137 G HN 0.634 nan 8.290 nan 0.000 0.496 138 E N 0.982 121.167 120.200 -0.025 0.000 2.171 138 E HA -0.233 4.117 4.350 0.000 0.000 0.197 138 E C 2.195 178.769 176.600 -0.042 0.000 0.997 138 E CA 1.656 58.086 56.400 0.050 0.000 0.810 138 E CB -0.060 29.764 29.700 0.207 0.000 0.738 138 E HN 0.632 nan 8.360 nan 0.000 0.467 139 E N 0.477 120.657 120.200 -0.033 0.000 2.409 139 E HA -0.138 4.212 4.350 0.000 0.000 0.198 139 E C 1.689 178.266 176.600 -0.038 0.000 1.024 139 E CA 1.494 57.883 56.400 -0.018 0.000 0.861 139 E CB -0.449 29.253 29.700 0.002 0.000 0.788 139 E HN 0.341 nan 8.360 nan 0.000 0.521 140 T N -1.598 112.892 114.554 -0.107 0.000 3.100 140 T HA 0.042 4.392 4.350 0.000 0.000 0.253 140 T C 0.544 175.204 174.700 -0.066 0.000 1.118 140 T CA -0.349 61.700 62.100 -0.084 0.000 1.058 140 T CB -0.171 68.615 68.868 -0.137 0.000 0.953 140 T HN 0.080 nan 8.240 nan 0.000 0.515 141 E N 1.551 121.696 120.200 -0.092 0.000 2.452 141 E HA 0.459 4.809 4.350 0.000 0.000 0.261 141 E C -0.250 176.385 176.600 0.058 0.000 0.987 141 E CA 0.125 56.509 56.400 -0.026 0.000 0.926 141 E CB 0.661 30.356 29.700 -0.009 0.000 0.934 141 E HN 0.621 nan 8.360 nan 0.000 0.452 142 A N 2.222 125.119 122.820 0.129 0.000 2.597 142 A HA 0.347 4.667 4.320 0.000 0.000 0.292 142 A C -1.459 176.261 177.584 0.226 0.000 1.057 142 A CA -0.696 51.432 52.037 0.153 0.000 0.674 142 A CB 1.625 20.705 19.000 0.134 0.000 1.278 142 A HN 0.368 nan 8.150 nan 0.000 0.416 143 V N 2.401 122.435 119.914 0.200 0.000 2.350 143 V HA 0.749 4.869 4.120 0.000 0.000 0.276 143 V C -0.799 175.332 176.094 0.062 0.000 1.028 143 V CA -0.147 62.288 62.300 0.225 0.000 0.860 143 V CB 0.294 32.273 31.823 0.259 0.000 0.990 143 V HN 0.712 nan 8.190 nan 0.000 0.453 144 L N 5.623 126.833 121.223 -0.022 0.000 2.303 144 L HA 0.645 4.985 4.340 0.000 0.000 0.256 144 L C -0.362 176.375 176.870 -0.222 0.000 1.034 144 L CA -1.078 53.682 54.840 -0.132 0.000 0.832 144 L CB 2.403 44.338 42.059 -0.207 0.000 1.403 144 L HN 0.406 nan 8.230 nan 0.000 0.419 145 K N 1.092 121.337 120.400 -0.258 0.000 2.172 145 K HA 0.271 4.591 4.320 0.000 0.000 0.276 145 K C -1.825 174.491 176.600 -0.474 0.000 1.013 145 K CA -1.593 54.497 56.287 -0.329 0.000 0.913 145 K CB 1.542 33.891 32.500 -0.252 0.000 1.055 145 K HN 0.168 nan 8.250 nan 0.000 0.461 146 P HA -0.310 nan 4.420 nan 0.000 0.219 146 P C 0.999 177.952 177.300 -0.579 0.000 1.158 146 P CA 1.521 64.081 63.100 -0.901 0.000 0.895 146 P CB 0.258 30.988 31.700 -1.617 0.000 0.792 147 E N -0.977 118.950 120.200 -0.454 0.000 2.085 147 E HA -0.253 4.097 4.350 0.000 0.000 0.194 147 E C 1.954 178.383 176.600 -0.285 0.000 0.994 147 E CA 1.099 57.318 56.400 -0.302 0.000 0.801 147 E CB -0.056 29.508 29.700 -0.227 0.000 0.743 147 E HN 0.004 nan 8.360 nan 0.000 0.453 148 R N -0.004 120.311 120.500 -0.308 0.000 2.148 148 R HA -0.038 4.302 4.340 0.000 0.000 0.223 148 R C 2.326 178.392 176.300 -0.390 0.000 1.088 148 R CA 0.626 56.554 56.100 -0.287 0.000 0.985 148 R CB -0.776 29.374 30.300 -0.249 0.000 0.880 148 R HN 0.193 nan 8.270 nan 0.000 0.451 149 V N 0.438 120.036 119.914 -0.527 0.000 2.270 149 V HA -0.119 4.001 4.120 0.000 0.000 0.245 149 V C 2.451 178.192 176.094 -0.589 0.000 1.043 149 V CA 2.135 63.963 62.300 -0.787 0.000 1.014 149 V CB -1.162 30.107 31.823 -0.923 0.000 0.645 149 V HN 0.401 nan 8.190 nan 0.000 0.447 150 G N -0.942 107.613 108.800 -0.409 0.000 2.462 150 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 150 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 150 G C 1.519 176.304 174.900 -0.191 0.000 1.121 150 G CA 1.041 45.995 45.100 -0.244 0.000 0.758 150 G HN 0.597 nan 8.290 nan 0.000 0.559 151 E N -0.331 119.739 120.200 -0.217 0.000 2.107 151 E HA -0.074 4.276 4.350 0.000 0.000 0.191 151 E C 2.610 179.124 176.600 -0.144 0.000 0.982 151 E CA 0.180 56.487 56.400 -0.155 0.000 0.809 151 E CB -0.029 29.578 29.700 -0.155 0.000 0.756 151 E HN 0.135 nan 8.360 nan 0.000 0.459 152 R N 0.753 121.121 120.500 -0.221 0.000 2.062 152 R HA -0.070 4.270 4.340 0.000 0.000 0.231 152 R C 2.507 178.755 176.300 -0.087 0.000 1.136 152 R CA 0.904 56.902 56.100 -0.170 0.000 0.948 152 R CB -0.928 29.188 30.300 -0.306 0.000 0.845 152 R HN 0.300 nan 8.270 nan 0.000 0.430 153 L N 0.956 122.102 121.223 -0.127 0.000 2.103 153 L HA -0.272 4.068 4.340 0.000 0.000 0.215 153 L C 2.304 179.189 176.870 0.024 0.000 1.080 153 L CA 1.798 56.628 54.840 -0.016 0.000 0.764 153 L CB -0.412 41.644 42.059 -0.005 0.000 0.890 153 L HN 0.195 nan 8.230 nan 0.000 0.435 154 K N -0.411 119.988 120.400 -0.002 0.000 2.360 154 K HA -0.178 4.142 4.320 0.000 0.000 0.201 154 K C 1.866 178.490 176.600 0.040 0.000 1.046 154 K CA 0.951 57.250 56.287 0.020 0.000 0.945 154 K CB -0.059 32.440 32.500 -0.002 0.000 0.750 154 K HN 0.506 nan 8.250 nan 0.000 0.464 155 Q N -0.063 119.761 119.800 0.040 0.000 2.408 155 Q HA 0.067 4.407 4.340 0.000 0.000 0.205 155 Q C -0.082 175.984 176.000 0.110 0.000 0.919 155 Q CA 0.004 55.844 55.803 0.061 0.000 0.932 155 Q CB 0.339 29.103 28.738 0.043 0.000 1.058 155 Q HN 0.046 nan 8.270 nan 0.000 0.517 156 L N 0.183 121.490 121.223 0.140 0.000 2.448 156 L HA 0.376 4.716 4.340 0.000 0.000 0.258 156 L C 0.328 177.370 176.870 0.286 0.000 1.104 156 L CA -0.076 54.915 54.840 0.251 0.000 0.800 156 L CB 1.405 43.599 42.059 0.225 0.000 1.241 156 L HN 0.007 nan 8.230 nan 0.000 0.472 157 S N -1.590 114.354 115.700 0.406 0.000 2.596 157 S HA 0.890 5.360 4.470 0.000 0.000 0.270 157 S C -0.321 174.441 174.600 0.270 0.000 1.155 157 S CA -0.327 58.045 58.200 0.286 0.000 0.827 157 S CB 1.353 64.653 63.200 0.165 0.000 1.130 157 S HN 1.451 nan 8.310 nan 0.000 0.467 158 G N 0.982 109.870 108.800 0.146 0.000 2.660 158 G HA2 0.050 4.010 3.960 0.000 0.000 0.215 158 G HA3 0.050 4.010 3.960 0.000 0.000 0.215 158 G C -0.803 174.123 174.900 0.044 0.000 1.345 158 G CA -0.145 44.968 45.100 0.021 0.000 0.877 158 G HN 1.431 nan 8.290 nan 0.000 0.549 159 E N -0.978 119.181 120.200 -0.069 0.000 2.204 159 E HA 0.691 5.041 4.350 0.000 0.000 0.276 159 E C -1.077 175.488 176.600 -0.058 0.000 0.974 159 E CA -0.976 55.451 56.400 0.045 0.000 0.815 159 E CB 1.409 31.197 29.700 0.147 0.000 1.119 159 E HN 0.593 nan 8.360 nan 0.000 0.393 160 W N 0.873 122.247 121.300 0.123 0.000 3.029 160 W HA 0.616 5.276 4.660 0.000 0.000 0.339 160 W C -0.847 175.740 176.519 0.114 0.000 1.198 160 W CA -0.894 56.527 57.345 0.126 0.000 1.148 160 W CB 1.928 31.444 29.460 0.094 0.000 1.451 160 W HN 0.701 nan 8.180 nan 0.000 0.564 161 A N 0.904 123.947 122.820 0.371 0.000 2.324 161 A HA 0.812 5.132 4.320 0.000 0.000 0.330 161 A C -0.250 177.376 177.584 0.070 0.000 1.165 161 A CA -0.544 51.612 52.037 0.200 0.000 0.813 161 A CB 0.474 19.584 19.000 0.184 0.000 1.197 161 A HN 0.540 nan 8.150 nan 0.000 0.484 162 T N -0.564 113.901 114.554 -0.147 0.000 2.824 162 T HA 0.671 5.021 4.350 0.000 0.000 0.280 162 T C -0.164 174.453 174.700 -0.138 0.000 0.995 162 T CA -0.215 61.646 62.100 -0.399 0.000 1.009 162 T CB 0.787 68.845 68.868 -1.351 0.000 0.955 162 T HN 1.762 nan 8.240 nan 0.000 0.452 163 V N -1.273 118.736 119.914 0.159 0.000 3.007 163 V HA 1.028 5.148 4.120 0.000 0.000 0.311 163 V C 0.117 176.468 176.094 0.428 0.000 1.120 163 V CA -0.151 62.286 62.300 0.228 0.000 0.980 163 V CB 1.008 32.904 31.823 0.122 0.000 1.033 163 V HN 1.886 nan 8.190 nan 0.000 0.429 164 G N 2.107 111.101 108.800 0.323 0.000 2.539 164 G HA2 0.161 4.121 3.960 0.000 0.000 0.686 164 G HA3 0.161 4.121 3.960 0.000 0.000 0.686 164 G C 0.267 175.344 174.900 0.295 0.000 1.258 164 G CA 0.317 45.588 45.100 0.285 0.000 0.846 164 G HN 2.245 nan 8.290 nan 0.000 0.647 165 T N -1.360 113.311 114.554 0.195 0.000 3.035 165 T HA 0.180 4.530 4.350 0.000 0.000 0.268 165 T C 2.514 177.299 174.700 0.141 0.000 1.109 165 T CA 1.789 63.986 62.100 0.161 0.000 1.119 165 T CB -0.049 68.891 68.868 0.119 0.000 0.900 165 T HN 1.849 nan 8.240 nan 0.000 0.503 166 G N 0.398 109.255 108.800 0.094 0.000 2.450 166 G HA2 -0.136 3.824 3.960 0.000 0.000 0.220 166 G HA3 -0.136 3.824 3.960 0.000 0.000 0.220 166 G C 1.146 176.050 174.900 0.007 0.000 1.130 166 G CA 0.435 45.546 45.100 0.018 0.000 0.760 166 G HN 0.669 nan 8.290 nan 0.000 0.557 167 W N 0.982 122.397 121.300 0.191 0.000 2.381 167 W HA 0.087 4.747 4.660 0.000 0.000 0.301 167 W C 3.002 179.592 176.519 0.119 0.000 1.205 167 W CA 1.017 58.462 57.345 0.167 0.000 1.285 167 W CB -0.360 29.181 29.460 0.136 0.000 1.133 167 W HN 0.072 nan 8.180 nan 0.000 0.521 168 S N 0.138 116.005 115.700 0.278 0.000 2.402 168 S HA -0.084 4.386 4.470 0.000 0.000 0.229 168 S C 1.962 176.571 174.600 0.016 0.000 1.021 168 S CA 1.203 59.485 58.200 0.137 0.000 0.974 168 S CB -0.581 62.682 63.200 0.105 0.000 0.800 168 S HN 0.260 nan 8.310 nan 0.000 0.484 169 A N -0.010 122.792 122.820 -0.031 0.000 1.968 169 A HA 0.027 4.347 4.320 0.000 0.000 0.217 169 A C 0.465 177.673 177.584 -0.627 0.000 1.169 169 A CA 0.516 52.361 52.037 -0.319 0.000 0.638 169 A CB -0.270 18.571 19.000 -0.265 0.000 0.812 169 A HN 0.633 nan 8.150 nan 0.000 0.446 170 W N -0.167 121.129 121.300 -0.007 0.000 1.890 170 W HA 0.355 5.015 4.660 0.000 0.000 0.293 170 W C -1.888 174.658 176.519 0.044 0.000 0.895 170 W CA -1.753 55.581 57.345 -0.018 0.000 1.968 170 W CB 0.676 30.082 29.460 -0.090 0.000 2.198 170 W HN 0.166 nan 8.180 nan 0.000 0.401 171 P HA -0.233 nan 4.420 nan 0.000 0.219 171 P C 0.730 178.139 177.300 0.182 0.000 1.144 171 P CA 1.666 64.871 63.100 0.174 0.000 0.806 171 P CB 0.509 32.263 31.700 0.090 0.000 0.771 172 D N -0.953 119.556 120.400 0.181 0.000 2.347 172 D HA 0.047 4.687 4.640 0.000 0.000 0.213 172 D C 2.110 178.502 176.300 0.153 0.000 0.985 172 D CA 0.255 54.341 54.000 0.145 0.000 0.879 172 D CB -0.482 40.390 40.800 0.119 0.000 0.919 172 D HN 0.208 nan 8.370 nan 0.000 0.526 173 L N 0.575 121.918 121.223 0.201 0.000 2.012 173 L HA -0.165 4.175 4.340 0.000 0.000 0.210 173 L C 2.275 179.331 176.870 0.310 0.000 1.073 173 L CA 1.445 56.402 54.840 0.195 0.000 0.748 173 L CB -0.334 41.809 42.059 0.139 0.000 0.891 173 L HN 0.007 nan 8.230 nan 0.000 0.431 174 A N -1.077 121.985 122.820 0.403 0.000 2.167 174 A HA -0.125 4.195 4.320 0.000 0.000 0.214 174 A C 2.191 179.856 177.584 0.136 0.000 1.151 174 A CA 1.032 53.224 52.037 0.260 0.000 0.735 174 A CB -0.163 18.927 19.000 0.150 0.000 0.802 174 A HN 0.224 nan 8.150 nan 0.000 0.467 175 K N 0.761 121.241 120.400 0.133 0.000 2.005 175 K HA -0.093 4.227 4.320 0.000 0.000 0.206 175 K C 1.915 178.555 176.600 0.067 0.000 1.044 175 K CA 1.485 57.823 56.287 0.085 0.000 0.942 175 K CB -0.139 32.411 32.500 0.082 0.000 0.727 175 K HN 0.646 nan 8.250 nan 0.000 0.439 176 E N 0.320 120.561 120.200 0.068 0.000 2.482 176 E HA -0.060 4.290 4.350 0.000 0.000 0.196 176 E C 0.033 176.660 176.600 0.045 0.000 1.047 176 E CA 0.257 56.686 56.400 0.047 0.000 0.869 176 E CB -0.378 29.343 29.700 0.034 0.000 0.836 176 E HN 0.329 nan 8.360 nan 0.000 0.520 177 C N -0.224 119.115 119.300 0.064 0.000 2.466 177 C HA 0.731 5.191 4.460 0.000 0.000 0.379 177 C C 1.517 176.544 174.990 0.063 0.000 1.251 177 C CA -0.326 58.731 59.018 0.065 0.000 2.263 177 C CB 0.820 28.616 27.740 0.093 0.000 2.511 177 C HN 0.253 nan 8.230 nan 0.000 0.573 178 G N 1.637 110.475 108.800 0.063 0.000 3.181 178 G HA2 0.304 4.264 3.960 0.000 0.000 0.219 178 G HA3 0.304 4.264 3.960 0.000 0.000 0.219 178 G C 0.329 175.276 174.900 0.078 0.000 1.182 178 G CA -0.263 44.873 45.100 0.060 0.000 0.791 178 G HN 0.753 nan 8.290 nan 0.000 0.537 179 L N -0.157 121.128 121.223 0.103 0.000 2.479 179 L HA 0.341 4.681 4.340 0.000 0.000 0.249 179 L C 0.366 177.288 176.870 0.086 0.000 1.178 179 L CA -0.363 54.565 54.840 0.147 0.000 0.811 179 L CB 0.865 43.064 42.059 0.232 0.000 1.187 179 L HN -0.173 nan 8.230 nan 0.000 0.480 180 T N 2.755 117.360 114.554 0.084 0.000 2.929 180 T HA 0.473 4.823 4.350 0.000 0.000 0.331 180 T C -0.148 174.477 174.700 -0.125 0.000 1.120 180 T CA -0.365 61.707 62.100 -0.046 0.000 0.973 180 T CB -0.150 68.694 68.868 -0.041 0.000 1.036 180 T HN 0.214 nan 8.240 nan 0.000 0.502 181 L N 4.321 125.445 121.223 -0.166 0.000 2.307 181 L HA 0.516 4.856 4.340 0.000 0.000 0.282 181 L C 0.409 177.076 176.870 -0.337 0.000 1.051 181 L CA -0.983 53.751 54.840 -0.176 0.000 0.804 181 L CB 0.812 42.779 42.059 -0.153 0.000 1.197 181 L HN 0.507 nan 8.230 nan 0.000 0.431 182 H N 0.796 119.856 119.070 -0.017 0.000 2.573 182 H HA 0.189 4.745 4.556 0.000 0.000 0.351 182 H C -1.083 174.200 175.328 -0.075 0.000 1.163 182 H CA -0.793 55.237 56.048 -0.029 0.000 1.205 182 H CB 2.414 32.176 29.762 -0.000 0.000 1.605 182 H HN 0.480 nan 8.280 nan 0.000 0.525 183 D N 0.657 121.090 120.400 0.055 0.000 2.336 183 D HA 0.076 4.716 4.640 0.000 0.000 0.249 183 D C 1.265 177.571 176.300 0.010 0.000 1.213 183 D CA -0.165 53.826 54.000 -0.015 0.000 0.870 183 D CB 0.719 41.514 40.800 -0.010 0.000 1.076 183 D HN 0.772 nan 8.370 nan 0.000 0.483 184 G N 2.997 111.793 108.800 -0.006 0.000 2.559 184 G HA2 -0.171 3.789 3.960 0.000 0.000 0.216 184 G HA3 -0.171 3.789 3.960 0.000 0.000 0.216 184 G C 0.556 175.467 174.900 0.018 0.000 1.126 184 G CA 0.265 45.381 45.100 0.026 0.000 0.778 184 G HN 0.797 nan 8.290 nan 0.000 0.543 185 E N -2.077 118.129 120.200 0.009 0.000 2.722 185 E HA -0.165 4.185 4.350 0.000 0.000 0.265 185 E C -0.736 175.868 176.600 0.007 0.000 1.081 185 E CA 0.346 56.749 56.400 0.005 0.000 0.781 185 E CB -1.494 28.202 29.700 -0.008 0.000 1.372 185 E HN 0.285 nan 8.360 nan 0.000 0.423 186 V N 0.133 120.064 119.914 0.028 0.000 2.569 186 V HA 0.248 4.368 4.120 0.000 0.000 0.301 186 V C 0.444 176.585 176.094 0.078 0.000 1.044 186 V CA 0.035 62.355 62.300 0.033 0.000 0.874 186 V CB 1.746 33.586 31.823 0.028 0.000 1.002 186 V HN 0.073 nan 8.190 nan 0.000 0.424 187 S N 4.155 119.906 115.700 0.085 0.000 2.527 187 S HA 0.483 4.953 4.470 0.000 0.000 0.227 187 S C 0.285 174.971 174.600 0.144 0.000 1.059 187 S CA 0.359 58.636 58.200 0.128 0.000 0.919 187 S CB 0.173 63.443 63.200 0.117 0.000 0.805 187 S HN 0.533 nan 8.310 nan 0.000 0.500 188 L N 2.371 123.684 121.223 0.149 0.000 2.371 188 L HA 0.562 4.902 4.340 0.000 0.000 0.262 188 L C -2.492 174.501 176.870 0.205 0.000 1.006 188 L CA -2.498 52.460 54.840 0.196 0.000 0.818 188 L CB 2.132 44.357 42.059 0.277 0.000 1.354 188 L HN 0.036 nan 8.230 nan 0.000 0.415 189 P HA 0.261 nan 4.420 nan 0.000 0.274 189 P C -1.368 176.110 177.300 0.297 0.000 1.231 189 P CA -0.291 62.906 63.100 0.160 0.000 0.790 189 P CB 1.520 33.275 31.700 0.091 0.000 0.951 190 A N 1.652 124.605 122.820 0.223 0.000 2.356 190 A HA 0.574 4.894 4.320 0.000 0.000 0.310 190 A C 1.172 178.863 177.584 0.178 0.000 1.075 190 A CA -0.223 51.999 52.037 0.309 0.000 0.746 190 A CB 1.321 20.440 19.000 0.198 0.000 1.221 190 A HN 0.478 nan 8.150 nan 0.000 0.443 191 A N 1.550 124.475 122.820 0.175 0.000 1.948 191 A HA -0.205 4.115 4.320 0.000 0.000 0.220 191 A C 1.759 179.414 177.584 0.119 0.000 1.177 191 A CA 2.154 54.260 52.037 0.114 0.000 0.636 191 A CB -0.649 18.415 19.000 0.107 0.000 0.815 191 A HN 1.076 nan 8.150 nan 0.000 0.449 192 E N -0.531 119.758 120.200 0.148 0.000 2.209 192 E HA -0.234 4.116 4.350 0.000 0.000 0.196 192 E C 0.819 177.506 176.600 0.145 0.000 0.993 192 E CA 1.430 57.921 56.400 0.152 0.000 0.819 192 E CB -0.315 29.471 29.700 0.143 0.000 0.745 192 E HN 0.552 nan 8.360 nan 0.000 0.477 193 D N 0.291 120.756 120.400 0.108 0.000 2.289 193 D HA 0.019 4.660 4.640 0.000 0.000 0.207 193 D C 1.907 178.225 176.300 0.030 0.000 0.966 193 D CA 0.710 54.761 54.000 0.084 0.000 0.868 193 D CB 0.002 40.835 40.800 0.054 0.000 0.943 193 D HN 0.379 nan 8.370 nan 0.000 0.514 194 M N 0.141 119.749 119.600 0.013 0.000 2.254 194 M HA -0.046 4.434 4.480 0.000 0.000 0.265 194 M C 2.184 178.443 176.300 -0.069 0.000 1.066 194 M CA 0.776 56.048 55.300 -0.046 0.000 1.123 194 M CB -0.124 32.450 32.600 -0.043 0.000 1.388 194 M HN -0.028 nan 8.290 nan 0.000 0.425 195 L N -0.000 121.214 121.223 -0.014 0.000 1.971 195 L HA -0.189 4.151 4.340 0.000 0.000 0.215 195 L C -0.356 176.316 176.870 -0.330 0.000 1.072 195 L CA 1.761 56.550 54.840 -0.084 0.000 0.758 195 L CB -2.407 39.774 42.059 0.203 0.000 0.889 195 L HN 0.142 nan 8.230 nan 0.000 0.433 196 P HA -0.184 nan 4.420 nan 0.000 0.216 196 P C 1.811 178.961 177.300 -0.250 0.000 1.153 196 P CA 1.589 64.534 63.100 -0.258 0.000 0.858 196 P CB 0.011 31.714 31.700 0.004 0.000 0.789 197 I N -1.045 119.437 120.570 -0.148 0.000 2.315 197 I HA -0.202 3.968 4.170 0.000 0.000 0.248 197 I C 2.324 178.331 176.117 -0.184 0.000 1.117 197 I CA 1.348 62.574 61.300 -0.124 0.000 1.404 197 I CB -0.793 37.148 38.000 -0.098 0.000 1.071 197 I HN -0.100 nan 8.210 nan 0.000 0.419 198 A N -0.138 122.547 122.820 -0.225 0.000 1.930 198 A HA -0.211 4.109 4.320 0.000 0.000 0.217 198 A C 2.481 179.894 177.584 -0.286 0.000 1.175 198 A CA 1.966 53.865 52.037 -0.230 0.000 0.627 198 A CB -0.781 18.093 19.000 -0.209 0.000 0.815 198 A HN 0.386 nan 8.150 nan 0.000 0.443 199 S N 0.304 115.733 115.700 -0.451 0.000 2.359 199 S HA -0.310 4.160 4.470 0.000 0.000 0.223 199 S C 2.298 176.718 174.600 -0.300 0.000 1.039 199 S CA 2.061 59.941 58.200 -0.533 0.000 1.042 199 S CB -0.529 62.107 63.200 -0.939 0.000 0.915 199 S HN 0.807 nan 8.310 nan 0.000 0.439 200 Q N 0.133 119.784 119.800 -0.248 0.000 2.167 200 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 200 Q C 2.030 177.956 176.000 -0.124 0.000 0.970 200 Q CA 1.278 56.985 55.803 -0.160 0.000 0.855 200 Q CB -0.373 28.280 28.738 -0.142 0.000 0.911 200 Q HN 0.479 nan 8.270 nan 0.000 0.438 201 K N 0.648 120.969 120.400 -0.130 0.000 2.103 201 K HA 0.007 4.327 4.320 0.000 0.000 0.204 201 K C 2.157 178.703 176.600 -0.089 0.000 1.052 201 K CA 0.883 57.110 56.287 -0.099 0.000 0.945 201 K CB -0.106 32.330 32.500 -0.106 0.000 0.722 201 K HN 0.228 nan 8.250 nan 0.000 0.443 202 L N 0.822 121.979 121.223 -0.109 0.000 2.046 202 L HA -0.171 4.169 4.340 0.000 0.000 0.208 202 L C 2.360 179.192 176.870 -0.064 0.000 1.077 202 L CA 1.364 56.154 54.840 -0.083 0.000 0.747 202 L CB -0.483 41.514 42.059 -0.103 0.000 0.896 202 L HN 0.179 nan 8.230 nan 0.000 0.432 203 A N -0.343 122.432 122.820 -0.076 0.000 1.978 203 A HA -0.140 4.180 4.320 0.000 0.000 0.220 203 A C 2.156 179.714 177.584 -0.042 0.000 1.170 203 A CA 1.616 53.622 52.037 -0.053 0.000 0.636 203 A CB -0.571 18.393 19.000 -0.059 0.000 0.810 203 A HN 0.529 nan 8.150 nan 0.000 0.448 204 A N -1.887 120.904 122.820 -0.048 0.000 2.251 204 A HA 0.431 4.751 4.320 0.000 0.000 0.209 204 A C 1.728 179.294 177.584 -0.030 0.000 1.187 204 A CA 1.085 53.099 52.037 -0.037 0.000 0.823 204 A CB -0.920 18.056 19.000 -0.041 0.000 0.846 204 A HN 1.860 nan 8.150 nan 0.000 0.486 205 G N -0.045 108.737 108.800 -0.030 0.000 2.153 205 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 205 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 205 G C -0.150 174.739 174.900 -0.019 0.000 0.994 205 G CA 0.388 45.476 45.100 -0.021 0.000 0.698 205 G HN 0.689 nan 8.290 nan 0.000 0.521 206 E N 1.624 121.807 120.200 -0.029 0.000 1.892 206 E HA 0.382 4.732 4.350 0.000 0.000 0.271 206 E C 0.848 177.434 176.600 -0.023 0.000 1.146 206 E CA 0.433 56.818 56.400 -0.026 0.000 1.096 206 E CB 0.096 29.774 29.700 -0.036 0.000 1.155 206 E HN 0.548 nan 8.360 nan 0.000 0.458 207 T N -2.029 112.525 114.554 -0.001 0.000 2.910 207 T HA 0.716 5.066 4.350 0.000 0.000 0.287 207 T C 0.031 174.764 174.700 0.054 0.000 1.050 207 T CA -0.911 61.202 62.100 0.022 0.000 1.011 207 T CB 1.711 70.594 68.868 0.025 0.000 1.195 207 T HN 0.120 nan 8.240 nan 0.000 0.540 208 V N -2.358 117.617 119.914 0.100 0.000 3.049 208 V HA 0.946 5.066 4.120 0.000 0.000 0.309 208 V C 0.053 176.235 176.094 0.146 0.000 1.148 208 V CA -1.417 60.969 62.300 0.143 0.000 0.990 208 V CB 1.016 32.956 31.823 0.195 0.000 1.039 208 V HN 1.450 nan 8.190 nan 0.000 0.430 209 A N 2.026 124.952 122.820 0.176 0.000 2.332 209 A HA 0.611 4.931 4.320 0.000 0.000 0.258 209 A C 1.238 178.831 177.584 0.015 0.000 1.087 209 A CA 0.240 52.328 52.037 0.085 0.000 0.802 209 A CB 0.881 19.925 19.000 0.074 0.000 1.042 209 A HN 1.478 nan 8.150 nan 0.000 0.489 210 V N 1.551 121.441 119.914 -0.041 0.000 2.317 210 V HA -0.259 3.861 4.120 0.000 0.000 0.251 210 V C 2.581 178.589 176.094 -0.143 0.000 1.065 210 V CA 2.510 64.757 62.300 -0.088 0.000 1.049 210 V CB -0.929 30.845 31.823 -0.083 0.000 0.651 210 V HN 1.035 nan 8.190 nan 0.000 0.450 211 E N -0.565 119.506 120.200 -0.215 0.000 2.472 211 E HA -0.227 4.123 4.350 0.000 0.000 0.200 211 E C 1.387 177.810 176.600 -0.296 0.000 1.046 211 E CA 1.238 57.469 56.400 -0.281 0.000 0.871 211 E CB -0.437 29.050 29.700 -0.355 0.000 0.806 211 E HN 0.727 nan 8.360 nan 0.000 0.533 212 H N 0.563 119.622 119.070 -0.018 0.000 2.586 212 H HA 0.405 4.961 4.556 0.000 0.000 0.273 212 H C 0.213 175.545 175.328 0.006 0.000 0.997 212 H CA 0.249 56.301 56.048 0.007 0.000 1.177 212 H CB 0.445 30.224 29.762 0.029 0.000 1.471 212 H HN 0.190 nan 8.280 nan 0.000 0.538 213 A N 2.349 125.171 122.820 0.003 0.000 2.395 213 A HA 0.315 4.635 4.320 0.000 0.000 0.286 213 A C 0.419 177.884 177.584 -0.198 0.000 1.193 213 A CA -0.183 51.751 52.037 -0.171 0.000 0.852 213 A CB -0.206 18.391 19.000 -0.671 0.000 1.118 213 A HN 0.538 nan 8.150 nan 0.000 0.524 214 E N 2.539 122.720 120.200 -0.031 0.000 2.408 214 E HA 0.657 5.007 4.350 0.000 0.000 0.275 214 E C -3.151 173.395 176.600 -0.089 0.000 0.935 214 E CA -2.393 53.965 56.400 -0.071 0.000 0.775 214 E CB 1.142 30.847 29.700 0.007 0.000 1.277 214 E HN 0.282 nan 8.360 nan 0.000 0.455 215 P HA 0.024 nan 4.420 nan 0.000 0.271 215 P C -0.435 176.504 177.300 -0.603 0.000 1.218 215 P CA -0.507 62.394 63.100 -0.330 0.000 0.780 215 P CB 0.792 32.265 31.700 -0.379 0.000 0.901 216 V N 4.264 123.949 119.914 -0.382 0.000 2.811 216 V HA 0.090 4.210 4.120 0.000 0.000 0.302 216 V C -1.049 174.787 176.094 -0.430 0.000 1.063 216 V CA 0.225 62.321 62.300 -0.340 0.000 1.088 216 V CB -0.474 31.250 31.823 -0.166 0.000 0.982 216 V HN 0.291 nan 8.190 nan 0.000 0.485 217 Y N 6.616 126.923 120.300 0.013 0.000 2.334 217 Y HA 0.687 5.237 4.550 0.000 0.000 0.336 217 Y C -0.053 175.861 175.900 0.023 0.000 0.960 217 Y CA -0.785 57.333 58.100 0.029 0.000 1.164 217 Y CB 1.313 39.800 38.460 0.045 0.000 1.155 217 Y HN 0.476 nan 8.280 nan 0.000 0.478 218 L N 0.000 121.322 121.223 0.164 0.000 2.949 218 L HA 0.000 4.340 4.340 0.000 0.000 0.249 218 L CA 0.000 54.908 54.840 0.114 0.000 0.813 218 L CB 0.000 42.100 42.059 0.068 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502